# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.322974419593815*${_u_distance} variable latticeconst_converted equal 4.322974419593815*1 lattice bcc ${latticeconst_converted} lattice bcc 4.32297441959382 Lattice spacing in x,y,z = 4.32297 4.32297 4.32297 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (43.2297 43.2297 43.2297) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000287056 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Na mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 80788.2121103464 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*1*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 80788.2121103464*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 80788.2121103464 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2137.2757 -2137.2757 -2218.1908 -2218.1908 313.15 313.15 80788.212 80788.212 1069.7981 1069.7981 1000 -2045.5789 -2045.5789 -2126.7139 -2126.7139 314.00062 314.00062 84238.131 84238.131 203.81014 203.81014 Loop time of 94.8307 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.342 hours/ns, 10.545 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.361 | 93.361 | 93.361 | 0.0 | 98.45 Neigh | 1.1139 | 1.1139 | 1.1139 | 0.0 | 1.17 Comm | 0.15498 | 0.15498 | 0.15498 | 0.0 | 0.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18533 | 0.18533 | 0.18533 | 0.0 | 0.20 Other | | 0.01581 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703 ave 12703 max 12703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66577e+06 ave 1.66577e+06 max 1.66577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665770 Ave neighs/atom = 832.885 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2045.5789 -2045.5789 -2126.7139 -2126.7139 314.00062 314.00062 84238.131 84238.131 203.81014 203.81014 2000 -2050.7965 -2050.7965 -2133.4128 -2133.4128 319.73346 319.73346 84188.512 84188.512 127.21391 127.21391 Loop time of 91.8946 on 1 procs for 1000 steps with 2000 atoms Performance: 0.940 ns/day, 25.526 hours/ns, 10.882 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.041 | 90.041 | 90.041 | 0.0 | 97.98 Neigh | 1.3551 | 1.3551 | 1.3551 | 0.0 | 1.47 Comm | 0.2161 | 0.2161 | 0.2161 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2661 | 0.2661 | 0.2661 | 0.0 | 0.29 Other | | 0.01586 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12767 ave 12767 max 12767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67268e+06 ave 1.67268e+06 max 1.67268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672678 Ave neighs/atom = 836.339 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2050.7965 -2050.7965 -2133.4128 -2133.4128 319.73346 319.73346 84188.512 84188.512 127.21391 127.21391 3000 -2052.7827 -2052.7827 -2132.3158 -2132.3158 307.80133 307.80133 84218.169 84218.169 83.734629 83.734629 Loop time of 89.6033 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.890 hours/ns, 11.160 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.196 | 88.196 | 88.196 | 0.0 | 98.43 Neigh | 1.0793 | 1.0793 | 1.0793 | 0.0 | 1.20 Comm | 0.15634 | 0.15634 | 0.15634 | 0.0 | 0.17 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15605 | 0.15605 | 0.15605 | 0.0 | 0.17 Other | | 0.01576 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12741 ave 12741 max 12741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66882e+06 ave 1.66882e+06 max 1.66882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668824 Ave neighs/atom = 834.412 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2052.7827 -2052.7827 -2132.3158 -2132.3158 307.80133 307.80133 84218.169 84218.169 83.734629 83.734629 4000 -2049.3464 -2049.3464 -2131.0518 -2131.0518 316.20862 316.20862 84568.171 84568.171 -90.21892 -90.21892 Loop time of 88.074 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.465 hours/ns, 11.354 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.494 | 86.494 | 86.494 | 0.0 | 98.21 Neigh | 1.1329 | 1.1329 | 1.1329 | 0.0 | 1.29 Comm | 0.19438 | 0.19438 | 0.19438 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23635 | 0.23635 | 0.23635 | 0.0 | 0.27 Other | | 0.01589 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12723 ave 12723 max 12723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66277e+06 ave 1.66277e+06 max 1.66277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1662774 Ave neighs/atom = 831.387 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2049.3464 -2049.3464 -2131.0518 -2131.0518 316.20862 316.20862 84568.171 84568.171 -90.21892 -90.21892 5000 -2048.0601 -2048.0601 -2130.0568 -2130.0568 317.33602 317.33602 84663.824 84663.824 -132.98859 -132.98859 Loop time of 88.8304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.973 ns/day, 24.675 hours/ns, 11.257 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.349 | 87.349 | 87.349 | 0.0 | 98.33 Neigh | 1.1256 | 1.1256 | 1.1256 | 0.0 | 1.27 Comm | 0.094334 | 0.094334 | 0.094334 | 0.0 | 0.11 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.18596 | 0.18596 | 0.18596 | 0.0 | 0.21 Other | | 0.07582 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12679 ave 12679 max 12679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65971e+06 ave 1.65971e+06 max 1.65971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1659712 Ave neighs/atom = 829.856 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 317.904527273289, Press = -55.0847625225317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2048.0601 -2048.0601 -2130.0568 -2130.0568 317.33602 317.33602 84663.824 84663.824 -132.98859 -132.98859 6000 -2052.3323 -2052.3323 -2131.3523 -2131.3523 305.81578 305.81578 84688.294 84688.294 -205.11305 -205.11305 Loop time of 88.8152 on 1 procs for 1000 steps with 2000 atoms Performance: 0.973 ns/day, 24.671 hours/ns, 11.259 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.187 | 87.187 | 87.187 | 0.0 | 98.17 Neigh | 1.2079 | 1.2079 | 1.2079 | 0.0 | 1.36 Comm | 0.13476 | 0.13476 | 0.13476 | 0.0 | 0.15 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.20995 | 0.20995 | 0.20995 | 0.0 | 0.24 Other | | 0.07603 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12741 ave 12741 max 12741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65922e+06 ave 1.65922e+06 max 1.65922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1659224 Ave neighs/atom = 829.612 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.548736612388, Press = -1.60270162199758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2052.3323 -2052.3323 -2131.3523 -2131.3523 305.81578 305.81578 84688.294 84688.294 -205.11305 -205.11305 7000 -2049.7433 -2049.7433 -2129.4958 -2129.4958 308.65027 308.65027 85124.303 85124.303 -455.69262 -455.69262 Loop time of 88.0612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.461 hours/ns, 11.356 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.417 | 86.417 | 86.417 | 0.0 | 98.13 Neigh | 1.2644 | 1.2644 | 1.2644 | 0.0 | 1.44 Comm | 0.1146 | 0.1146 | 0.1146 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24945 | 0.24945 | 0.24945 | 0.0 | 0.28 Other | | 0.01577 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12651 ave 12651 max 12651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64878e+06 ave 1.64878e+06 max 1.64878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1648780 Ave neighs/atom = 824.39 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.081806203088, Press = -2.56972086947048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2049.7433 -2049.7433 -2129.4958 -2129.4958 308.65027 308.65027 85124.303 85124.303 -455.69262 -455.69262 8000 -2053.057 -2053.057 -2132.7834 -2132.7834 308.54936 308.54936 84747.716 84747.716 -278.34127 -278.34127 Loop time of 87.6294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.986 ns/day, 24.342 hours/ns, 11.412 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.09 | 86.09 | 86.09 | 0.0 | 98.24 Neigh | 1.2606 | 1.2606 | 1.2606 | 0.0 | 1.44 Comm | 0.1347 | 0.1347 | 0.1347 | 0.0 | 0.15 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12872 | 0.12872 | 0.12872 | 0.0 | 0.15 Other | | 0.01557 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12725 ave 12725 max 12725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65688e+06 ave 1.65688e+06 max 1.65688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656882 Ave neighs/atom = 828.441 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.833722487186, Press = -4.8875218163959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2053.057 -2053.057 -2132.7834 -2132.7834 308.54936 308.54936 84747.716 84747.716 -278.34127 -278.34127 9000 -2057.5133 -2057.5133 -2134.9912 -2134.9912 299.84769 299.84769 84473.677 84473.677 -160.33114 -160.33114 Loop time of 84.3726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.437 hours/ns, 11.852 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.889 | 82.889 | 82.889 | 0.0 | 98.24 Neigh | 1.1864 | 1.1864 | 1.1864 | 0.0 | 1.41 Comm | 0.13129 | 0.13129 | 0.13129 | 0.0 | 0.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.18 Other | | 0.01576 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12723 ave 12723 max 12723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66233e+06 ave 1.66233e+06 max 1.66233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1662328 Ave neighs/atom = 831.164 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.286818096639, Press = -3.8636527005944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2057.5133 -2057.5133 -2134.9912 -2134.9912 299.84769 299.84769 84473.677 84473.677 -160.33114 -160.33114 10000 -2048.5531 -2048.5531 -2130.2071 -2130.2071 316.0095 316.0095 84729.664 84729.664 -176.82122 -176.82122 Loop time of 86.5764 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.049 hours/ns, 11.550 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.016 | 85.016 | 85.016 | 0.0 | 98.20 Neigh | 1.021 | 1.021 | 1.021 | 0.0 | 1.18 Comm | 0.2944 | 0.2944 | 0.2944 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16928 | 0.16928 | 0.16928 | 0.0 | 0.20 Other | | 0.07578 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12745 ave 12745 max 12745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65888e+06 ave 1.65888e+06 max 1.65888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1658882 Ave neighs/atom = 829.441 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866654617323, Press = -2.68859780966628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2048.5531 -2048.5531 -2130.2071 -2130.2071 316.0095 316.0095 84729.664 84729.664 -176.82122 -176.82122 11000 -2051.4603 -2051.4603 -2130.6522 -2130.6522 306.4807 306.4807 84456.403 84456.403 -51.548968 -51.548968 Loop time of 83.9638 on 1 procs for 1000 steps with 2000 atoms Performance: 1.029 ns/day, 23.323 hours/ns, 11.910 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.343 | 82.343 | 82.343 | 0.0 | 98.07 Neigh | 1.1736 | 1.1736 | 1.1736 | 0.0 | 1.40 Comm | 0.1534 | 0.1534 | 0.1534 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27868 | 0.27868 | 0.27868 | 0.0 | 0.33 Other | | 0.01555 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66093e+06 ave 1.66093e+06 max 1.66093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660932 Ave neighs/atom = 830.466 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.04494816332, Press = -4.1069136360765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2051.4603 -2051.4603 -2130.6522 -2130.6522 306.4807 306.4807 84456.403 84456.403 -51.548968 -51.548968 12000 -2050.9655 -2050.9655 -2133.0525 -2133.0525 317.68484 317.68484 84084.281 84084.281 178.98232 178.98232 Loop time of 82.6292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.953 hours/ns, 12.102 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.312 | 81.312 | 81.312 | 0.0 | 98.41 Neigh | 0.99777 | 0.99777 | 0.99777 | 0.0 | 1.21 Comm | 0.14435 | 0.14435 | 0.14435 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15907 | 0.15907 | 0.15907 | 0.0 | 0.19 Other | | 0.01578 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12705 ave 12705 max 12705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66041e+06 ave 1.66041e+06 max 1.66041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660412 Ave neighs/atom = 830.206 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.029044184124, Press = -6.48724580957276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2050.9655 -2050.9655 -2133.0525 -2133.0525 317.68484 317.68484 84084.281 84084.281 178.98232 178.98232 13000 -2049.4503 -2049.4503 -2130.8038 -2130.8038 314.84643 314.84643 84240.931 84240.931 109.65496 109.65496 Loop time of 83.7459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.263 hours/ns, 11.941 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.15 | 82.15 | 82.15 | 0.0 | 98.09 Neigh | 1.2035 | 1.2035 | 1.2035 | 0.0 | 1.44 Comm | 0.18467 | 0.18467 | 0.18467 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17234 | 0.17234 | 0.17234 | 0.0 | 0.21 Other | | 0.03579 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12689 ave 12689 max 12689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66601e+06 ave 1.66601e+06 max 1.66601e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666012 Ave neighs/atom = 833.006 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.958479014938, Press = -4.09389535677542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2049.4503 -2049.4503 -2130.8038 -2130.8038 314.84643 314.84643 84240.931 84240.931 109.65496 109.65496 14000 -2053.4109 -2053.4109 -2133.3805 -2133.3805 309.49085 309.49085 84141.087 84141.087 108.00489 108.00489 Loop time of 92.4627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.934 ns/day, 25.684 hours/ns, 10.815 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.154 | 91.154 | 91.154 | 0.0 | 98.58 Neigh | 0.9691 | 0.9691 | 0.9691 | 0.0 | 1.05 Comm | 0.11412 | 0.11412 | 0.11412 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18946 | 0.18946 | 0.18946 | 0.0 | 0.20 Other | | 0.03572 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12739 ave 12739 max 12739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66775e+06 ave 1.66775e+06 max 1.66775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667754 Ave neighs/atom = 833.877 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.806702211878, Press = -2.1387686829153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2053.4109 -2053.4109 -2133.3805 -2133.3805 309.49085 309.49085 84141.087 84141.087 108.00489 108.00489 15000 -2045.7515 -2045.7515 -2129.6473 -2129.6473 324.6851 324.6851 84421.986 84421.986 50.519881 50.519881 Loop time of 93.4292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.925 ns/day, 25.953 hours/ns, 10.703 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.594 | 91.594 | 91.594 | 0.0 | 98.04 Neigh | 1.4252 | 1.4252 | 1.4252 | 0.0 | 1.53 Comm | 0.15557 | 0.15557 | 0.15557 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21891 | 0.21891 | 0.21891 | 0.0 | 0.23 Other | | 0.0358 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12717 ave 12717 max 12717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66328e+06 ave 1.66328e+06 max 1.66328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663284 Ave neighs/atom = 831.642 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.806112286117, Press = -1.77355002757043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2045.7515 -2045.7515 -2129.6473 -2129.6473 324.6851 324.6851 84421.986 84421.986 50.519881 50.519881 16000 -2053.771 -2053.771 -2133.8675 -2133.8675 309.98199 309.98199 84089.861 84089.861 147.13073 147.13073 Loop time of 93.8858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.920 ns/day, 26.079 hours/ns, 10.651 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.234 | 92.234 | 92.234 | 0.0 | 98.24 Neigh | 1.2463 | 1.2463 | 1.2463 | 0.0 | 1.33 Comm | 0.17782 | 0.17782 | 0.17782 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19113 | 0.19113 | 0.19113 | 0.0 | 0.20 Other | | 0.03651 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12765 ave 12765 max 12765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67177e+06 ave 1.67177e+06 max 1.67177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671768 Ave neighs/atom = 835.884 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.850631004648, Press = -2.27531855228289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2053.771 -2053.771 -2133.8675 -2133.8675 309.98199 309.98199 84089.861 84089.861 147.13073 147.13073 17000 -2049.1799 -2049.1799 -2130.05 -2130.05 312.97539 312.97539 84147.606 84147.606 174.96359 174.96359 Loop time of 94.3579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.916 ns/day, 26.211 hours/ns, 10.598 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.753 | 92.753 | 92.753 | 0.0 | 98.30 Neigh | 1.2254 | 1.2254 | 1.2254 | 0.0 | 1.30 Comm | 0.095021 | 0.095021 | 0.095021 | 0.0 | 0.10 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.24842 | 0.24842 | 0.24842 | 0.0 | 0.26 Other | | 0.03572 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12721 ave 12721 max 12721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66539e+06 ave 1.66539e+06 max 1.66539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665394 Ave neighs/atom = 832.697 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.722599056377, Press = -2.2631646756035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2049.1799 -2049.1799 -2130.05 -2130.05 312.97539 312.97539 84147.606 84147.606 174.96359 174.96359 18000 -2049.7398 -2049.7398 -2132.9102 -2132.9102 321.87788 321.87788 83814.201 83814.201 385.31613 385.31613 Loop time of 88.1322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.481 hours/ns, 11.347 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.618 | 86.618 | 86.618 | 0.0 | 98.28 Neigh | 1.1765 | 1.1765 | 1.1765 | 0.0 | 1.33 Comm | 0.093971 | 0.093971 | 0.093971 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18847 | 0.18847 | 0.18847 | 0.0 | 0.21 Other | | 0.05566 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12815 ave 12815 max 12815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67564e+06 ave 1.67564e+06 max 1.67564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1675640 Ave neighs/atom = 837.82 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830254314134, Press = -1.17487034179647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2049.7398 -2049.7398 -2132.9102 -2132.9102 321.87788 321.87788 83814.201 83814.201 385.31613 385.31613 19000 -2049.7171 -2049.7171 -2131.8129 -2131.8129 317.71957 317.71957 84068.226 84068.226 228.01145 228.01145 Loop time of 83.884 on 1 procs for 1000 steps with 2000 atoms Performance: 1.030 ns/day, 23.301 hours/ns, 11.921 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.379 | 82.379 | 82.379 | 0.0 | 98.21 Neigh | 1.0521 | 1.0521 | 1.0521 | 0.0 | 1.25 Comm | 0.17425 | 0.17425 | 0.17425 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24248 | 0.24248 | 0.24248 | 0.0 | 0.29 Other | | 0.03565 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12719 ave 12719 max 12719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67166e+06 ave 1.67166e+06 max 1.67166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671658 Ave neighs/atom = 835.829 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.822770674486, Press = -0.328280446875194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2049.7171 -2049.7171 -2131.8129 -2131.8129 317.71957 317.71957 84068.226 84068.226 228.01145 228.01145 20000 -2050.78 -2050.78 -2130.9389 -2130.9389 310.22324 310.22324 84215.031 84215.031 119.20078 119.20078 Loop time of 79.7419 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.151 hours/ns, 12.540 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.417 | 78.417 | 78.417 | 0.0 | 98.34 Neigh | 0.98644 | 0.98644 | 0.98644 | 0.0 | 1.24 Comm | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12851 | 0.12851 | 0.12851 | 0.0 | 0.16 Other | | 0.05568 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12709 ave 12709 max 12709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66551e+06 ave 1.66551e+06 max 1.66551e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665508 Ave neighs/atom = 832.754 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.759790972252, Press = -0.864955359040264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2050.78 -2050.78 -2130.9389 -2130.9389 310.22324 310.22324 84215.031 84215.031 119.20078 119.20078 21000 -2049.045 -2049.045 -2131.4331 -2131.4331 318.85028 318.85028 84355.122 84355.122 44.518477 44.518477 Loop time of 85.6245 on 1 procs for 1000 steps with 2000 atoms Performance: 1.009 ns/day, 23.785 hours/ns, 11.679 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.225 | 84.225 | 84.225 | 0.0 | 98.37 Neigh | 1.0487 | 1.0487 | 1.0487 | 0.0 | 1.22 Comm | 0.1274 | 0.1274 | 0.1274 | 0.0 | 0.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20759 | 0.20759 | 0.20759 | 0.0 | 0.24 Other | | 0.0156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12701 ave 12701 max 12701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66561e+06 ave 1.66561e+06 max 1.66561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665608 Ave neighs/atom = 832.804 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.754037234225, Press = -0.204587869745943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2049.045 -2049.045 -2131.4331 -2131.4331 318.85028 318.85028 84355.122 84355.122 44.518477 44.518477 22000 -2050.8485 -2050.8485 -2132.2541 -2132.2541 315.04824 315.04824 84282.817 84282.817 58.889567 58.889567 Loop time of 87.9547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.982 ns/day, 24.432 hours/ns, 11.369 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.307 | 86.307 | 86.307 | 0.0 | 98.13 Neigh | 1.2665 | 1.2665 | 1.2665 | 0.0 | 1.44 Comm | 0.1154 | 0.1154 | 0.1154 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22979 | 0.22979 | 0.22979 | 0.0 | 0.26 Other | | 0.03582 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12731 ave 12731 max 12731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66855e+06 ave 1.66855e+06 max 1.66855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668546 Ave neighs/atom = 834.273 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.715956532122, Press = 0.558222983012818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2050.8485 -2050.8485 -2132.2541 -2132.2541 315.04824 315.04824 84282.817 84282.817 58.889567 58.889567 23000 -2052.3783 -2052.3783 -2130.8522 -2130.8522 303.70213 303.70213 84442.391 84442.391 -54.058359 -54.058359 Loop time of 89.3735 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.826 hours/ns, 11.189 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.749 | 87.749 | 87.749 | 0.0 | 98.18 Neigh | 1.1493 | 1.1493 | 1.1493 | 0.0 | 1.29 Comm | 0.20973 | 0.20973 | 0.20973 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24978 | 0.24978 | 0.24978 | 0.0 | 0.28 Other | | 0.01551 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67319e+06 ave 1.67319e+06 max 1.67319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1673194 Ave neighs/atom = 836.597 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.781536357256, Press = 1.37697406793184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2052.3783 -2052.3783 -2130.8522 -2130.8522 303.70213 303.70213 84442.391 84442.391 -54.058359 -54.058359 24000 -2050.2334 -2050.2334 -2130.9747 -2130.9747 312.47707 312.47707 84355.37 84355.37 26.059345 26.059345 Loop time of 88.3235 on 1 procs for 1000 steps with 2000 atoms Performance: 0.978 ns/day, 24.534 hours/ns, 11.322 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.844 | 86.844 | 86.844 | 0.0 | 98.33 Neigh | 1.1602 | 1.1602 | 1.1602 | 0.0 | 1.31 Comm | 0.094738 | 0.094738 | 0.094738 | 0.0 | 0.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16869 | 0.16869 | 0.16869 | 0.0 | 0.19 Other | | 0.05547 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12717 ave 12717 max 12717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66877e+06 ave 1.66877e+06 max 1.66877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668770 Ave neighs/atom = 834.385 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.75909880337, Press = 0.831464188148941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2050.2334 -2050.2334 -2130.9747 -2130.9747 312.47707 312.47707 84355.37 84355.37 26.059345 26.059345 25000 -2050.9804 -2050.9804 -2133.3055 -2133.3055 318.60666 318.60666 84319.942 84319.942 33.954521 33.954521 Loop time of 86.2215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.002 ns/day, 23.950 hours/ns, 11.598 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.577 | 84.577 | 84.577 | 0.0 | 98.09 Neigh | 1.1432 | 1.1432 | 1.1432 | 0.0 | 1.33 Comm | 0.2249 | 0.2249 | 0.2249 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19022 | 0.19022 | 0.19022 | 0.0 | 0.22 Other | | 0.08589 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12779 ave 12779 max 12779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66926e+06 ave 1.66926e+06 max 1.66926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669262 Ave neighs/atom = 834.631 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.807597622188, Press = 0.374243960072854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2050.9804 -2050.9804 -2133.3055 -2133.3055 318.60666 318.60666 84319.942 84319.942 33.954521 33.954521 26000 -2054.0508 -2054.0508 -2134.6759 -2134.6759 312.02726 312.02726 84331.107 84331.107 -29.230395 -29.230395 Loop time of 84.3126 on 1 procs for 1000 steps with 2000 atoms Performance: 1.025 ns/day, 23.420 hours/ns, 11.861 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.899 | 82.899 | 82.899 | 0.0 | 98.32 Neigh | 0.98408 | 0.98408 | 0.98408 | 0.0 | 1.17 Comm | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21938 | 0.21938 | 0.21938 | 0.0 | 0.26 Other | | 0.05563 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12765 ave 12765 max 12765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67094e+06 ave 1.67094e+06 max 1.67094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670942 Ave neighs/atom = 835.471 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.759918969757, Press = 0.337750348723506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2054.0508 -2054.0508 -2134.6759 -2134.6759 312.02726 312.02726 84331.107 84331.107 -29.230395 -29.230395 27000 -2050.731 -2050.731 -2131.4327 -2131.4327 312.3239 312.3239 84513.121 84513.121 -88.66226 -88.66226 Loop time of 80.5153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.073 ns/day, 22.365 hours/ns, 12.420 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.165 | 79.165 | 79.165 | 0.0 | 98.32 Neigh | 1.0102 | 1.0102 | 1.0102 | 0.0 | 1.25 Comm | 0.09441 | 0.09441 | 0.09441 | 0.0 | 0.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17007 | 0.17007 | 0.17007 | 0.0 | 0.21 Other | | 0.07558 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12727 ave 12727 max 12727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66893e+06 ave 1.66893e+06 max 1.66893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668934 Ave neighs/atom = 834.467 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.710459357803, Press = 0.78274381035613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2050.731 -2050.731 -2131.4327 -2131.4327 312.3239 312.3239 84513.121 84513.121 -88.66226 -88.66226 28000 -2053.732 -2053.732 -2132.2385 -2132.2385 303.8284 303.8284 84486.904 84486.904 -114.5859 -114.5859 Loop time of 74.837 on 1 procs for 1000 steps with 2000 atoms Performance: 1.155 ns/day, 20.788 hours/ns, 13.362 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.698 | 73.698 | 73.698 | 0.0 | 98.48 Neigh | 0.92996 | 0.92996 | 0.92996 | 0.0 | 1.24 Comm | 0.073405 | 0.073405 | 0.073405 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12027 | 0.12027 | 0.12027 | 0.0 | 0.16 Other | | 0.01565 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12705 ave 12705 max 12705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66631e+06 ave 1.66631e+06 max 1.66631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666314 Ave neighs/atom = 833.157 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.711822668725, Press = 0.492310883026459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2053.732 -2053.732 -2132.2385 -2132.2385 303.8284 303.8284 84486.904 84486.904 -114.5859 -114.5859 29000 -2048.5612 -2048.5612 -2132.0929 -2132.0929 323.27623 323.27623 84829.941 84829.941 -260.08313 -260.08313 Loop time of 73.4912 on 1 procs for 1000 steps with 2000 atoms Performance: 1.176 ns/day, 20.414 hours/ns, 13.607 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.156 | 72.156 | 72.156 | 0.0 | 98.18 Neigh | 0.99464 | 0.99464 | 0.99464 | 0.0 | 1.35 Comm | 0.13425 | 0.13425 | 0.13425 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17109 | 0.17109 | 0.17109 | 0.0 | 0.23 Other | | 0.03564 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703 ave 12703 max 12703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66467e+06 ave 1.66467e+06 max 1.66467e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1664672 Ave neighs/atom = 832.336 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.686613733628, Press = 0.777495086491093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2048.5612 -2048.5612 -2132.0929 -2132.0929 323.27623 323.27623 84829.941 84829.941 -260.08313 -260.08313 30000 -2051.9144 -2051.9144 -2132.5328 -2132.5328 312.00128 312.00128 84548.722 84548.722 -127.4123 -127.4123 Loop time of 78.0358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.107 ns/day, 21.677 hours/ns, 12.815 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.464 | 76.464 | 76.464 | 0.0 | 97.99 Neigh | 1.1124 | 1.1124 | 1.1124 | 0.0 | 1.43 Comm | 0.17389 | 0.17389 | 0.17389 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25027 | 0.25027 | 0.25027 | 0.0 | 0.32 Other | | 0.03543 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12735 ave 12735 max 12735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6615e+06 ave 1.6615e+06 max 1.6615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1661498 Ave neighs/atom = 830.749 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.740519605892, Press = 0.731737689986855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2051.9144 -2051.9144 -2132.5328 -2132.5328 312.00128 312.00128 84548.722 84548.722 -127.4123 -127.4123 31000 -2051.4554 -2051.4554 -2131.5369 -2131.5369 309.92383 309.92383 84739.65 84739.65 -238.86361 -238.86361 Loop time of 76.9249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.123 ns/day, 21.368 hours/ns, 13.000 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.514 | 75.514 | 75.514 | 0.0 | 98.17 Neigh | 0.96896 | 0.96896 | 0.96896 | 0.0 | 1.26 Comm | 0.25462 | 0.25462 | 0.25462 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17161 | 0.17161 | 0.17161 | 0.0 | 0.22 Other | | 0.01591 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12711 ave 12711 max 12711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65831e+06 ave 1.65831e+06 max 1.65831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1658310 Ave neighs/atom = 829.155 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.727669377962, Press = 0.00225089049140035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2051.4554 -2051.4554 -2131.5369 -2131.5369 309.92383 309.92383 84739.65 84739.65 -238.86361 -238.86361 32000 -2052.596 -2052.596 -2133.2196 -2133.2196 312.02141 312.02141 84719.523 84719.523 -253.27224 -253.27224 Loop time of 76.119 on 1 procs for 1000 steps with 2000 atoms Performance: 1.135 ns/day, 21.144 hours/ns, 13.137 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.764 | 74.764 | 74.764 | 0.0 | 98.22 Neigh | 0.94416 | 0.94416 | 0.94416 | 0.0 | 1.24 Comm | 0.14425 | 0.14425 | 0.14425 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23032 | 0.23032 | 0.23032 | 0.0 | 0.30 Other | | 0.03574 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12693 ave 12693 max 12693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65651e+06 ave 1.65651e+06 max 1.65651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656514 Ave neighs/atom = 828.257 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.706557965748, Press = -0.624496103903705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2052.596 -2052.596 -2133.2196 -2133.2196 312.02141 312.02141 84719.523 84719.523 -253.27224 -253.27224 33000 -2050.7068 -2050.7068 -2131.5386 -2131.5386 312.82715 312.82715 84616.489 84616.489 -145.64607 -145.64607 Loop time of 74.8465 on 1 procs for 1000 steps with 2000 atoms Performance: 1.154 ns/day, 20.791 hours/ns, 13.361 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.575 | 73.575 | 73.575 | 0.0 | 98.30 Neigh | 0.90958 | 0.90958 | 0.90958 | 0.0 | 1.22 Comm | 0.13536 | 0.13536 | 0.13536 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21069 | 0.21069 | 0.21069 | 0.0 | 0.28 Other | | 0.0158 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12715 ave 12715 max 12715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65877e+06 ave 1.65877e+06 max 1.65877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1658772 Ave neighs/atom = 829.386 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.689009133627, Press = -0.457418562364225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2050.7068 -2050.7068 -2131.5386 -2131.5386 312.82715 312.82715 84616.489 84616.489 -145.64607 -145.64607 34000 -2049.442 -2049.442 -2128.9738 -2128.9738 307.79638 307.79638 84697.67 84697.67 -175.59769 -175.59769 Loop time of 64.6515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.336 ns/day, 17.959 hours/ns, 15.468 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.56 | 63.56 | 63.56 | 0.0 | 98.31 Neigh | 0.79076 | 0.79076 | 0.79076 | 0.0 | 1.22 Comm | 0.093853 | 0.093853 | 0.093853 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.23 Other | | 0.05554 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12691 ave 12691 max 12691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65658e+06 ave 1.65658e+06 max 1.65658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656580 Ave neighs/atom = 828.29 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.78352001678, Press = -0.638746916066475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2049.442 -2049.442 -2128.9738 -2128.9738 307.79638 307.79638 84697.67 84697.67 -175.59769 -175.59769 35000 -2047.8052 -2047.8052 -2130.1433 -2130.1433 318.65697 318.65697 84621.304 84621.304 -106.92176 -106.92176 Loop time of 66.8134 on 1 procs for 1000 steps with 2000 atoms Performance: 1.293 ns/day, 18.559 hours/ns, 14.967 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.78 | 65.78 | 65.78 | 0.0 | 98.45 Neigh | 0.77058 | 0.77058 | 0.77058 | 0.0 | 1.15 Comm | 0.093978 | 0.093978 | 0.093978 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15306 | 0.15306 | 0.15306 | 0.0 | 0.23 Other | | 0.01583 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12705 ave 12705 max 12705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65978e+06 ave 1.65978e+06 max 1.65978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1659784 Ave neighs/atom = 829.892 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.810138822215, Press = -0.276409856461424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2047.8052 -2047.8052 -2130.1433 -2130.1433 318.65697 318.65697 84621.304 84621.304 -106.92176 -106.92176 36000 -2051.8696 -2051.8696 -2132.3499 -2132.3499 311.46722 311.46722 84302.106 84302.106 32.551819 32.551819 Loop time of 84.3607 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.434 hours/ns, 11.854 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.994 | 82.994 | 82.994 | 0.0 | 98.38 Neigh | 1.0444 | 1.0444 | 1.0444 | 0.0 | 1.24 Comm | 0.13829 | 0.13829 | 0.13829 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16826 | 0.16826 | 0.16826 | 0.0 | 0.20 Other | | 0.01554 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12751 ave 12751 max 12751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6673e+06 ave 1.6673e+06 max 1.6673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667296 Ave neighs/atom = 833.648 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.834169766296, Press = -0.102443365810097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -2051.8696 -2051.8696 -2132.3499 -2132.3499 311.46722 311.46722 84302.106 84302.106 32.551819 32.551819 37000 -2048.3064 -2048.3064 -2128.8288 -2128.8288 311.62974 311.62974 84594.105 84594.105 -100.50736 -100.50736 Loop time of 85.4888 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.747 hours/ns, 11.697 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.959 | 83.959 | 83.959 | 0.0 | 98.21 Neigh | 1.0666 | 1.0666 | 1.0666 | 0.0 | 1.25 Comm | 0.20008 | 0.20008 | 0.20008 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22772 | 0.22772 | 0.22772 | 0.0 | 0.27 Other | | 0.03561 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12709 ave 12709 max 12709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65831e+06 ave 1.65831e+06 max 1.65831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1658306 Ave neighs/atom = 829.153 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.814120295468, Press = -0.403165999497324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -2048.3064 -2048.3064 -2128.8288 -2128.8288 311.62974 311.62974 84594.105 84594.105 -100.50736 -100.50736 38000 -2052.5401 -2052.5401 -2133.5447 -2133.5447 313.49618 313.49618 84387.779 84387.779 -38.203784 -38.203784 Loop time of 91.0942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.948 ns/day, 25.304 hours/ns, 10.978 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.477 | 89.477 | 89.477 | 0.0 | 98.22 Neigh | 1.1881 | 1.1881 | 1.1881 | 0.0 | 1.30 Comm | 0.18478 | 0.18478 | 0.18478 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.16 Other | | 0.09577 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12723 ave 12723 max 12723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66527e+06 ave 1.66527e+06 max 1.66527e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665274 Ave neighs/atom = 832.637 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.833068111924, Press = -0.385482945281651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -2052.5401 -2052.5401 -2133.5447 -2133.5447 313.49618 313.49618 84387.779 84387.779 -38.203784 -38.203784 39000 -2050.3948 -2050.3948 -2131.6173 -2131.6173 314.33951 314.33951 84519.112 84519.112 -80.934277 -80.934277 Loop time of 90.7098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.952 ns/day, 25.197 hours/ns, 11.024 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.071 | 89.071 | 89.071 | 0.0 | 98.19 Neigh | 1.2195 | 1.2195 | 1.2195 | 0.0 | 1.34 Comm | 0.18479 | 0.18479 | 0.18479 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14851 | 0.14851 | 0.14851 | 0.0 | 0.16 Other | | 0.08629 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12731 ave 12731 max 12731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6634e+06 ave 1.6634e+06 max 1.6634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663402 Ave neighs/atom = 831.701 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.791232771984, Press = -0.114210388951696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -2050.3948 -2050.3948 -2131.6173 -2131.6173 314.33951 314.33951 84519.112 84519.112 -80.934277 -80.934277 40000 -2046.845 -2046.845 -2129.7338 -2129.7338 320.78824 320.78824 84753.604 84753.604 -179.20993 -179.20993 Loop time of 88.8358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.973 ns/day, 24.677 hours/ns, 11.257 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.228 | 87.228 | 87.228 | 0.0 | 98.19 Neigh | 1.209 | 1.209 | 1.209 | 0.0 | 1.36 Comm | 0.17424 | 0.17424 | 0.17424 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18881 | 0.18881 | 0.18881 | 0.0 | 0.21 Other | | 0.03571 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12679 ave 12679 max 12679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65728e+06 ave 1.65728e+06 max 1.65728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1657282 Ave neighs/atom = 828.641 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.756531810034, Press = -0.143853073018845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -2046.845 -2046.845 -2129.7338 -2129.7338 320.78824 320.78824 84753.604 84753.604 -179.20993 -179.20993 41000 -2053.026 -2053.026 -2132.7398 -2132.7398 308.50062 308.50062 84664.233 84664.233 -210.08513 -210.08513 Loop time of 86.5847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.051 hours/ns, 11.549 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85 | 85 | 85 | 0.0 | 98.17 Neigh | 1.1659 | 1.1659 | 1.1659 | 0.0 | 1.35 Comm | 0.13452 | 0.13452 | 0.13452 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2684 | 0.2684 | 0.2684 | 0.0 | 0.31 Other | | 0.01566 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12711 ave 12711 max 12711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65972e+06 ave 1.65972e+06 max 1.65972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1659718 Ave neighs/atom = 829.859 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.824862840081, Press = -0.210075628124989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -2053.026 -2053.026 -2132.7398 -2132.7398 308.50062 308.50062 84664.233 84664.233 -210.08513 -210.08513 42000 -2050.5024 -2050.5024 -2130.7396 -2130.7396 310.52618 310.52618 84889.981 84889.981 -316.03116 -316.03116 Loop time of 80.9077 on 1 procs for 1000 steps with 2000 atoms Performance: 1.068 ns/day, 22.474 hours/ns, 12.360 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.465 | 79.465 | 79.465 | 0.0 | 98.22 Neigh | 1.0422 | 1.0422 | 1.0422 | 0.0 | 1.29 Comm | 0.13684 | 0.13684 | 0.13684 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22774 | 0.22774 | 0.22774 | 0.0 | 0.28 Other | | 0.03566 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12739 ave 12739 max 12739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65635e+06 ave 1.65635e+06 max 1.65635e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656346 Ave neighs/atom = 828.173 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.808113890262, Press = -0.096758890091944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -2050.5024 -2050.5024 -2130.7396 -2130.7396 310.52618 310.52618 84889.981 84889.981 -316.03116 -316.03116 43000 -2051.0058 -2051.0058 -2130.9599 -2130.9599 309.43084 309.43084 84903.177 84903.177 -342.45154 -342.45154 Loop time of 76.8729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.354 hours/ns, 13.008 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.488 | 75.488 | 75.488 | 0.0 | 98.20 Neigh | 0.94567 | 0.94567 | 0.94567 | 0.0 | 1.23 Comm | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26909 | 0.26909 | 0.26909 | 0.0 | 0.35 Other | | 0.03562 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12651 ave 12651 max 12651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65415e+06 ave 1.65415e+06 max 1.65415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654152 Ave neighs/atom = 827.076 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.81554646497, Press = -0.34168779582088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -2051.0058 -2051.0058 -2130.9599 -2130.9599 309.43084 309.43084 84903.177 84903.177 -342.45154 -342.45154 44000 -2054.0401 -2054.0401 -2132.5609 -2132.5609 303.88373 303.88373 84601.101 84601.101 -186.67286 -186.67286 Loop time of 71.1298 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.87 | 69.87 | 69.87 | 0.0 | 98.23 Neigh | 0.91039 | 0.91039 | 0.91039 | 0.0 | 1.28 Comm | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15957 | 0.15957 | 0.15957 | 0.0 | 0.22 Other | | 0.03561 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12707 ave 12707 max 12707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6609e+06 ave 1.6609e+06 max 1.6609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660900 Ave neighs/atom = 830.45 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837797867171, Press = -0.278597375169144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -2054.0401 -2054.0401 -2132.5609 -2132.5609 303.88373 303.88373 84601.101 84601.101 -186.67286 -186.67286 45000 -2047.9111 -2047.9111 -2128.4714 -2128.4714 311.77688 311.77688 84638.815 84638.815 -114.60711 -114.60711 Loop time of 70.2034 on 1 procs for 1000 steps with 2000 atoms Performance: 1.231 ns/day, 19.501 hours/ns, 14.244 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.926 | 68.926 | 68.926 | 0.0 | 98.18 Neigh | 0.95869 | 0.95869 | 0.95869 | 0.0 | 1.37 Comm | 0.11448 | 0.11448 | 0.11448 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16894 | 0.16894 | 0.16894 | 0.0 | 0.24 Other | | 0.03555 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12679 ave 12679 max 12679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65817e+06 ave 1.65817e+06 max 1.65817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1658166 Ave neighs/atom = 829.083 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.796052498999, Press = -0.357872318938146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -2047.9111 -2047.9111 -2128.4714 -2128.4714 311.77688 311.77688 84638.815 84638.815 -114.60711 -114.60711 46000 -2049.1296 -2049.1296 -2131.2976 -2131.2976 317.99876 317.99876 84468.123 84468.123 -35.291638 -35.291638 Loop time of 69.4466 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.291 hours/ns, 14.400 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.398 | 68.398 | 68.398 | 0.0 | 98.49 Neigh | 0.77929 | 0.77929 | 0.77929 | 0.0 | 1.12 Comm | 0.093837 | 0.093837 | 0.093837 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15987 | 0.15987 | 0.15987 | 0.0 | 0.23 Other | | 0.01546 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12659 ave 12659 max 12659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66037e+06 ave 1.66037e+06 max 1.66037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660374 Ave neighs/atom = 830.187 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.885366363157, Press = -0.520901655580402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -2049.1296 -2049.1296 -2131.2976 -2131.2976 317.99876 317.99876 84468.123 84468.123 -35.291638 -35.291638 47000 -2051.5281 -2051.5281 -2131.0333 -2131.0333 307.69356 307.69356 84333.863 84333.863 29.575872 29.575872 Loop time of 67.048 on 1 procs for 1000 steps with 2000 atoms Performance: 1.289 ns/day, 18.624 hours/ns, 14.915 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.908 | 65.908 | 65.908 | 0.0 | 98.30 Neigh | 0.85983 | 0.85983 | 0.85983 | 0.0 | 1.28 Comm | 0.11418 | 0.11418 | 0.11418 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.22 Other | | 0.01559 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66685e+06 ave 1.66685e+06 max 1.66685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666850 Ave neighs/atom = 833.425 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.853005696097, Press = -0.226622167050405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -2051.5281 -2051.5281 -2131.0333 -2131.0333 307.69356 307.69356 84333.863 84333.863 29.575872 29.575872 48000 -2051.8118 -2051.8118 -2132.432 -2132.432 312.00845 312.00845 83788.965 83788.965 369.36088 369.36088 Loop time of 70.4944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.226 ns/day, 19.582 hours/ns, 14.186 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.333 | 69.333 | 69.333 | 0.0 | 98.35 Neigh | 0.92234 | 0.92234 | 0.92234 | 0.0 | 1.31 Comm | 0.096187 | 0.096187 | 0.096187 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1269 | 0.1269 | 0.1269 | 0.0 | 0.18 Other | | 0.01582 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67311e+06 ave 1.67311e+06 max 1.67311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1673114 Ave neighs/atom = 836.557 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851341807739, Press = -0.152839245138567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -2051.8118 -2051.8118 -2132.432 -2132.432 312.00845 312.00845 83788.965 83788.965 369.36088 369.36088 49000 -2050.5138 -2050.5138 -2130.633 -2130.633 310.06929 310.06929 83897.091 83897.091 323.71228 323.71228 Loop time of 75.9444 on 1 procs for 1000 steps with 2000 atoms Performance: 1.138 ns/day, 21.096 hours/ns, 13.168 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.599 | 74.599 | 74.599 | 0.0 | 98.23 Neigh | 0.91711 | 0.91711 | 0.91711 | 0.0 | 1.21 Comm | 0.14536 | 0.14536 | 0.14536 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20719 | 0.20719 | 0.20719 | 0.0 | 0.27 Other | | 0.07554 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67423e+06 ave 1.67423e+06 max 1.67423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1674226 Ave neighs/atom = 837.113 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85237617147, Press = -0.101829497916619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -2050.5138 -2050.5138 -2130.633 -2130.633 310.06929 310.06929 83897.091 83897.091 323.71228 323.71228 50000 -2047.6705 -2047.6705 -2129.5617 -2129.5617 316.92759 316.92759 84147.609 84147.609 197.92763 197.92763 Loop time of 79.3181 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.033 hours/ns, 12.607 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.962 | 77.962 | 77.962 | 0.0 | 98.29 Neigh | 1.0496 | 1.0496 | 1.0496 | 0.0 | 1.32 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12597 | 0.12597 | 0.12597 | 0.0 | 0.16 Other | | 0.04542 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12751 ave 12751 max 12751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6723e+06 ave 1.6723e+06 max 1.6723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672300 Ave neighs/atom = 836.15 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868327708954, Press = 0.205711886266692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -2047.6705 -2047.6705 -2129.5617 -2129.5617 316.92759 316.92759 84147.609 84147.609 197.92763 197.92763 51000 -2054.072 -2054.072 -2134.4325 -2134.4325 311.00359 311.00359 83926.036 83926.036 249.25016 249.25016 Loop time of 72.9764 on 1 procs for 1000 steps with 2000 atoms Performance: 1.184 ns/day, 20.271 hours/ns, 13.703 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.745 | 71.745 | 71.745 | 0.0 | 98.31 Neigh | 0.95419 | 0.95419 | 0.95419 | 0.0 | 1.31 Comm | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12636 | 0.12636 | 0.12636 | 0.0 | 0.17 Other | | 0.0154 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12777 ave 12777 max 12777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67819e+06 ave 1.67819e+06 max 1.67819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678194 Ave neighs/atom = 839.097 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865040492626, Press = 0.172639157461363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -2054.072 -2054.072 -2134.4325 -2134.4325 311.00359 311.00359 83926.036 83926.036 249.25016 249.25016 52000 -2049.1236 -2049.1236 -2129.7199 -2129.7199 311.91605 311.91605 84248.967 84248.967 117.70514 117.70514 Loop time of 68.6223 on 1 procs for 1000 steps with 2000 atoms Performance: 1.259 ns/day, 19.062 hours/ns, 14.573 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.371 | 67.371 | 67.371 | 0.0 | 98.18 Neigh | 0.91184 | 0.91184 | 0.91184 | 0.0 | 1.33 Comm | 0.13446 | 0.13446 | 0.13446 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18934 | 0.18934 | 0.18934 | 0.0 | 0.28 Other | | 0.01565 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12723 ave 12723 max 12723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66739e+06 ave 1.66739e+06 max 1.66739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667394 Ave neighs/atom = 833.697 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840516841527, Press = 0.0425335723676755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -2049.1236 -2049.1236 -2129.7199 -2129.7199 311.91605 311.91605 84248.967 84248.967 117.70514 117.70514 53000 -2050.029 -2050.029 -2131.0038 -2131.0038 313.38057 313.38057 84305.518 84305.518 71.501444 71.501444 Loop time of 80.7647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.070 ns/day, 22.435 hours/ns, 12.382 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.415 | 79.415 | 79.415 | 0.0 | 98.33 Neigh | 1.0305 | 1.0305 | 1.0305 | 0.0 | 1.28 Comm | 0.13569 | 0.13569 | 0.13569 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1681 | 0.1681 | 0.1681 | 0.0 | 0.21 Other | | 0.01558 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12715 ave 12715 max 12715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66662e+06 ave 1.66662e+06 max 1.66662e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666620 Ave neighs/atom = 833.31 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869305106879, Press = -0.137485504725713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -2050.029 -2050.029 -2131.0038 -2131.0038 313.38057 313.38057 84305.518 84305.518 71.501444 71.501444 54000 -2048.4713 -2048.4713 -2130.5084 -2130.5084 317.49229 317.49229 84371.45 84371.45 43.858325 43.858325 Loop time of 71.438 on 1 procs for 1000 steps with 2000 atoms Performance: 1.209 ns/day, 19.844 hours/ns, 13.998 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.174 | 70.174 | 70.174 | 0.0 | 98.23 Neigh | 0.94426 | 0.94426 | 0.94426 | 0.0 | 1.32 Comm | 0.13531 | 0.13531 | 0.13531 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14923 | 0.14923 | 0.14923 | 0.0 | 0.21 Other | | 0.03561 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12709 ave 12709 max 12709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6691e+06 ave 1.6691e+06 max 1.6691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669096 Ave neighs/atom = 834.548 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861281023783, Press = 0.248112240043001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -2048.4713 -2048.4713 -2130.5084 -2130.5084 317.49229 317.49229 84371.45 84371.45 43.858325 43.858325 55000 -2054.4106 -2054.4106 -2133.0598 -2133.0598 304.38029 304.38029 84273.606 84273.606 16.696167 16.696167 Loop time of 66.8943 on 1 procs for 1000 steps with 2000 atoms Performance: 1.292 ns/day, 18.582 hours/ns, 14.949 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.735 | 65.735 | 65.735 | 0.0 | 98.27 Neigh | 0.84022 | 0.84022 | 0.84022 | 0.0 | 1.26 Comm | 0.15479 | 0.15479 | 0.15479 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.22 Other | | 0.01596 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12783 ave 12783 max 12783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67543e+06 ave 1.67543e+06 max 1.67543e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1675426 Ave neighs/atom = 837.713 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876263098751, Press = 0.385294672095442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -2054.4106 -2054.4106 -2133.0598 -2133.0598 304.38029 304.38029 84273.606 84273.606 16.696167 16.696167 56000 -2050.8576 -2050.8576 -2130.7563 -2130.7563 309.21603 309.21603 84459.616 84459.616 -44.457425 -44.457425 Loop time of 65.2829 on 1 procs for 1000 steps with 2000 atoms Performance: 1.323 ns/day, 18.134 hours/ns, 15.318 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.089 | 64.089 | 64.089 | 0.0 | 98.17 Neigh | 0.91329 | 0.91329 | 0.91329 | 0.0 | 1.40 Comm | 0.13476 | 0.13476 | 0.13476 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13001 | 0.13001 | 0.13001 | 0.0 | 0.20 Other | | 0.01552 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12705 ave 12705 max 12705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66566e+06 ave 1.66566e+06 max 1.66566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665656 Ave neighs/atom = 832.828 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.847624970441, Press = 0.112531870973327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -2050.8576 -2050.8576 -2130.7563 -2130.7563 309.21603 309.21603 84459.616 84459.616 -44.457425 -44.457425 57000 -2050.4633 -2050.4633 -2131.8106 -2131.8106 314.82248 314.82248 84609.461 84609.461 -133.91044 -133.91044 Loop time of 62.4698 on 1 procs for 1000 steps with 2000 atoms Performance: 1.383 ns/day, 17.353 hours/ns, 16.008 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.34 | 61.34 | 61.34 | 0.0 | 98.19 Neigh | 0.84979 | 0.84979 | 0.84979 | 0.0 | 1.36 Comm | 0.094778 | 0.094778 | 0.094778 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16945 | 0.16945 | 0.16945 | 0.0 | 0.27 Other | | 0.0157 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12715 ave 12715 max 12715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6604e+06 ave 1.6604e+06 max 1.6604e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660404 Ave neighs/atom = 830.202 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.872055072442, Press = -0.0283824300964386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -2050.4633 -2050.4633 -2131.8106 -2131.8106 314.82248 314.82248 84609.461 84609.461 -133.91044 -133.91044 58000 -2050.4267 -2050.4267 -2131.7401 -2131.7401 314.6914 314.6914 84503.671 84503.671 -82.192348 -82.192348 Loop time of 64.618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.337 ns/day, 17.949 hours/ns, 15.476 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.395 | 63.395 | 63.395 | 0.0 | 98.11 Neigh | 0.94339 | 0.94339 | 0.94339 | 0.0 | 1.46 Comm | 0.07433 | 0.07433 | 0.07433 | 0.0 | 0.12 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16988 | 0.16988 | 0.16988 | 0.0 | 0.26 Other | | 0.03571 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12749 ave 12749 max 12749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66321e+06 ave 1.66321e+06 max 1.66321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663206 Ave neighs/atom = 831.603 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.863821082065, Press = -0.0677396132517014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -2050.4267 -2050.4267 -2131.7401 -2131.7401 314.6914 314.6914 84503.671 84503.671 -82.192348 -82.192348 59000 -2051.6717 -2051.6717 -2132.7981 -2132.7981 313.96774 313.96774 84357.256 84357.256 2.1553342 2.1553342 Loop time of 64.2748 on 1 procs for 1000 steps with 2000 atoms Performance: 1.344 ns/day, 17.854 hours/ns, 15.558 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.111 | 63.111 | 63.111 | 0.0 | 98.19 Neigh | 0.92944 | 0.92944 | 0.92944 | 0.0 | 1.45 Comm | 0.089037 | 0.089037 | 0.089037 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12992 | 0.12992 | 0.12992 | 0.0 | 0.20 Other | | 0.01567 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12727 ave 12727 max 12727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66484e+06 ave 1.66484e+06 max 1.66484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1664844 Ave neighs/atom = 832.422 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.863853587652, Press = -0.311398014182603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -2051.6717 -2051.6717 -2132.7981 -2132.7981 313.96774 313.96774 84357.256 84357.256 2.1553342 2.1553342 60000 -2050.3209 -2050.3209 -2130.3302 -2130.3302 309.64411 309.64411 84558.028 84558.028 -98.43984 -98.43984 Loop time of 72.332 on 1 procs for 1000 steps with 2000 atoms Performance: 1.194 ns/day, 20.092 hours/ns, 13.825 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.031 | 71.031 | 71.031 | 0.0 | 98.20 Neigh | 0.96195 | 0.96195 | 0.96195 | 0.0 | 1.33 Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 0.16 Output | 0.0066311 | 0.0066311 | 0.0066311 | 0.0 | 0.01 Modify | 0.18262 | 0.18262 | 0.18262 | 0.0 | 0.25 Other | | 0.03571 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65979e+06 ave 1.65979e+06 max 1.65979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1659792 Ave neighs/atom = 829.896 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892636593743, Press = -0.339185684890242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -2050.3209 -2050.3209 -2130.3302 -2130.3302 309.64411 309.64411 84558.028 84558.028 -98.43984 -98.43984 61000 -2052.135 -2052.135 -2133.1615 -2133.1615 313.58058 313.58058 84565.115 84565.115 -140.32392 -140.32392 Loop time of 69.9008 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.417 hours/ns, 14.306 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.714 | 68.714 | 68.714 | 0.0 | 98.30 Neigh | 0.93053 | 0.93053 | 0.93053 | 0.0 | 1.33 Comm | 0.090262 | 0.090262 | 0.090262 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.19 Other | | 0.0358 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12697 ave 12697 max 12697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66188e+06 ave 1.66188e+06 max 1.66188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1661882 Ave neighs/atom = 830.941 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864689406043, Press = -0.201176580268155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -2052.135 -2052.135 -2133.1615 -2133.1615 313.58058 313.58058 84565.115 84565.115 -140.32392 -140.32392 62000 -2050.838 -2050.838 -2131.5012 -2131.5012 312.17479 312.17479 84714.552 84714.552 -223.74427 -223.74427 Loop time of 73.9195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.169 ns/day, 20.533 hours/ns, 13.528 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.598 | 72.598 | 72.598 | 0.0 | 98.21 Neigh | 0.96387 | 0.96387 | 0.96387 | 0.0 | 1.30 Comm | 0.13489 | 0.13489 | 0.13489 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18663 | 0.18663 | 0.18663 | 0.0 | 0.25 Other | | 0.03569 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703 ave 12703 max 12703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65561e+06 ave 1.65561e+06 max 1.65561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655612 Ave neighs/atom = 827.806 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874955251628, Press = -0.415747453763874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -2050.838 -2050.838 -2131.5012 -2131.5012 312.17479 312.17479 84714.552 84714.552 -223.74427 -223.74427 63000 -2048.4202 -2048.4202 -2129.4122 -2129.4122 313.44731 313.44731 84679.019 84679.019 -143.95144 -143.95144 Loop time of 66.5802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.298 ns/day, 18.494 hours/ns, 15.019 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.413 | 65.413 | 65.413 | 0.0 | 98.25 Neigh | 0.84318 | 0.84318 | 0.84318 | 0.0 | 1.27 Comm | 0.15787 | 0.15787 | 0.15787 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13036 | 0.13036 | 0.13036 | 0.0 | 0.20 Other | | 0.03575 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12679 ave 12679 max 12679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65565e+06 ave 1.65565e+06 max 1.65565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1655652 Ave neighs/atom = 827.826 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902723464339, Press = -0.373747913108509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -2048.4202 -2048.4202 -2129.4122 -2129.4122 313.44731 313.44731 84679.019 84679.019 -143.95144 -143.95144 64000 -2050.1995 -2050.1995 -2131.745 -2131.745 315.5897 315.5897 84352.037 84352.037 30.853859 30.853859 Loop time of 66.2564 on 1 procs for 1000 steps with 2000 atoms Performance: 1.304 ns/day, 18.405 hours/ns, 15.093 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.194 | 65.194 | 65.194 | 0.0 | 98.40 Neigh | 0.82156 | 0.82156 | 0.82156 | 0.0 | 1.24 Comm | 0.11498 | 0.11498 | 0.11498 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.17 Other | | 0.0156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12723 ave 12723 max 12723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66539e+06 ave 1.66539e+06 max 1.66539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665394 Ave neighs/atom = 832.697 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.927663675573, Press = -0.245243931998005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -2050.1995 -2050.1995 -2131.745 -2131.745 315.5897 315.5897 84352.037 84352.037 30.853859 30.853859 65000 -2052.3519 -2052.3519 -2134.4605 -2134.4605 317.76881 317.76881 84236.579 84236.579 59.795029 59.795029 Loop time of 64.1495 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.819 hours/ns, 15.589 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.851 | 62.851 | 62.851 | 0.0 | 97.98 Neigh | 0.90846 | 0.90846 | 0.90846 | 0.0 | 1.42 Comm | 0.13443 | 0.13443 | 0.13443 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20013 | 0.20013 | 0.20013 | 0.0 | 0.31 Other | | 0.05554 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12749 ave 12749 max 12749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66785e+06 ave 1.66785e+06 max 1.66785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667850 Ave neighs/atom = 833.925 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907098106172, Press = -0.175241614086935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -2052.3519 -2052.3519 -2134.4605 -2134.4605 317.76881 317.76881 84236.579 84236.579 59.795029 59.795029 66000 -2048.9521 -2048.9521 -2129.8512 -2129.8512 313.08787 313.08787 84551.79 84551.79 -75.973795 -75.973795 Loop time of 58.1489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.486 ns/day, 16.152 hours/ns, 17.197 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.133 | 57.133 | 57.133 | 0.0 | 98.25 Neigh | 0.74783 | 0.74783 | 0.74783 | 0.0 | 1.29 Comm | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.21 Other | | 0.03574 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66272e+06 ave 1.66272e+06 max 1.66272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1662722 Ave neighs/atom = 831.361 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.888356716021, Press = -0.152639604113352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -2048.9521 -2048.9521 -2129.8512 -2129.8512 313.08787 313.08787 84551.79 84551.79 -75.973795 -75.973795 67000 -2050.0591 -2050.0591 -2131.7308 -2131.7308 316.07814 316.07814 84754.974 84754.974 -238.50793 -238.50793 Loop time of 61.0228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.416 ns/day, 16.951 hours/ns, 16.387 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.963 | 59.963 | 59.963 | 0.0 | 98.26 Neigh | 0.81828 | 0.81828 | 0.81828 | 0.0 | 1.34 Comm | 0.094299 | 0.094299 | 0.094299 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.18 Other | | 0.03577 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65921e+06 ave 1.65921e+06 max 1.65921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1659214 Ave neighs/atom = 829.607 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878206887358, Press = -0.0134126417493119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -2050.0591 -2050.0591 -2131.7308 -2131.7308 316.07814 316.07814 84754.974 84754.974 -238.50793 -238.50793 68000 -2052.469 -2052.469 -2132.0867 -2132.0867 308.12859 308.12859 84774.423 84774.423 -279.04247 -279.04247 Loop time of 60.5567 on 1 procs for 1000 steps with 2000 atoms Performance: 1.427 ns/day, 16.821 hours/ns, 16.513 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.584 | 59.584 | 59.584 | 0.0 | 98.39 Neigh | 0.73173 | 0.73173 | 0.73173 | 0.0 | 1.21 Comm | 0.094605 | 0.094605 | 0.094605 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13033 | 0.13033 | 0.13033 | 0.0 | 0.22 Other | | 0.01572 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12689 ave 12689 max 12689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65824e+06 ave 1.65824e+06 max 1.65824e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1658236 Ave neighs/atom = 829.118 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875931799832, Press = -0.229464257321094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -2052.469 -2052.469 -2132.0867 -2132.0867 308.12859 308.12859 84774.423 84774.423 -279.04247 -279.04247 69000 -2051.3018 -2051.3018 -2132.2459 -2132.2459 313.26186 313.26186 84908.119 84908.119 -364.5527 -364.5527 Loop time of 64.9369 on 1 procs for 1000 steps with 2000 atoms Performance: 1.331 ns/day, 18.038 hours/ns, 15.400 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.9 | 63.9 | 63.9 | 0.0 | 98.40 Neigh | 0.7874 | 0.7874 | 0.7874 | 0.0 | 1.21 Comm | 0.12394 | 0.12394 | 0.12394 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11045 | 0.11045 | 0.11045 | 0.0 | 0.17 Other | | 0.01554 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65401e+06 ave 1.65401e+06 max 1.65401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654008 Ave neighs/atom = 827.004 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876702606531, Press = -0.265474019233603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -2051.3018 -2051.3018 -2132.2459 -2132.2459 313.26186 313.26186 84908.119 84908.119 -364.5527 -364.5527 70000 -2049.4206 -2049.4206 -2132.999 -2132.999 323.45704 323.45704 84580.76 84580.76 -112.6439 -112.6439 Loop time of 61.0125 on 1 procs for 1000 steps with 2000 atoms Performance: 1.416 ns/day, 16.948 hours/ns, 16.390 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.063 | 60.063 | 60.063 | 0.0 | 98.44 Neigh | 0.70835 | 0.70835 | 0.70835 | 0.0 | 1.16 Comm | 0.11402 | 0.11402 | 0.11402 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.090968 | 0.090968 | 0.090968 | 0.0 | 0.15 Other | | 0.03567 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12727 ave 12727 max 12727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65963e+06 ave 1.65963e+06 max 1.65963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1659630 Ave neighs/atom = 829.815 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87536105515, Press = -0.199442693288058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -2049.4206 -2049.4206 -2132.999 -2132.999 323.45704 323.45704 84580.76 84580.76 -112.6439 -112.6439 71000 -2049.7136 -2049.7136 -2130.3543 -2130.3543 312.08789 312.08789 84432.764 84432.764 -9.3690173 -9.3690173 Loop time of 59.849 on 1 procs for 1000 steps with 2000 atoms Performance: 1.444 ns/day, 16.625 hours/ns, 16.709 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.874 | 58.874 | 58.874 | 0.0 | 98.37 Neigh | 0.75235 | 0.75235 | 0.75235 | 0.0 | 1.26 Comm | 0.095493 | 0.095493 | 0.095493 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.18 Other | | 0.01695 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12719 ave 12719 max 12719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66471e+06 ave 1.66471e+06 max 1.66471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1664708 Ave neighs/atom = 832.354 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880494912607, Press = -0.0710505775632958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -2049.7136 -2049.7136 -2130.3543 -2130.3543 312.08789 312.08789 84432.764 84432.764 -9.3690173 -9.3690173 72000 -2048.8534 -2048.8534 -2130.3584 -2130.3584 315.43275 315.43275 84490.478 84490.478 -44.592002 -44.592002 Loop time of 76.2817 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.189 hours/ns, 13.109 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.834 | 74.834 | 74.834 | 0.0 | 98.10 Neigh | 1.066 | 1.066 | 1.066 | 0.0 | 1.40 Comm | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.20 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.17909 | 0.17909 | 0.17909 | 0.0 | 0.23 Other | | 0.05045 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12711 ave 12711 max 12711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6655e+06 ave 1.6655e+06 max 1.6655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665502 Ave neighs/atom = 832.751 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883241392754, Press = 0.00997066653010223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -2048.8534 -2048.8534 -2130.3584 -2130.3584 315.43275 315.43275 84490.478 84490.478 -44.592002 -44.592002 73000 -2051.016 -2051.016 -2131.7156 -2131.7156 312.31582 312.31582 84341.382 84341.382 27.388854 27.388854 Loop time of 66.3344 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.426 hours/ns, 15.075 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.152 | 65.152 | 65.152 | 0.0 | 98.22 Neigh | 0.88196 | 0.88196 | 0.88196 | 0.0 | 1.33 Comm | 0.1151 | 0.1151 | 0.1151 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16942 | 0.16942 | 0.16942 | 0.0 | 0.26 Other | | 0.01583 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12695 ave 12695 max 12695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67084e+06 ave 1.67084e+06 max 1.67084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670844 Ave neighs/atom = 835.422 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.891257664892, Press = 0.207283943582759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -2051.016 -2051.016 -2131.7156 -2131.7156 312.31582 312.31582 84341.382 84341.382 27.388854 27.388854 74000 -2052.894 -2052.894 -2131.8894 -2131.8894 305.72055 305.72055 84215.411 84215.411 79.99677 79.99677 Loop time of 69.1515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.209 hours/ns, 14.461 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.932 | 67.932 | 67.932 | 0.0 | 98.24 Neigh | 0.95939 | 0.95939 | 0.95939 | 0.0 | 1.39 Comm | 0.11495 | 0.11495 | 0.11495 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12926 | 0.12926 | 0.12926 | 0.0 | 0.19 Other | | 0.01535 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12775 ave 12775 max 12775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67215e+06 ave 1.67215e+06 max 1.67215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672148 Ave neighs/atom = 836.074 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880536114007, Press = 0.087075692306414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -2052.894 -2052.894 -2131.8894 -2131.8894 305.72055 305.72055 84215.411 84215.411 79.99677 79.99677 75000 -2044.7487 -2044.7487 -2127.3415 -2127.3415 319.64281 319.64281 84570.631 84570.631 -36.151572 -36.151572 Loop time of 66.8658 on 1 procs for 1000 steps with 2000 atoms Performance: 1.292 ns/day, 18.574 hours/ns, 14.955 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.784 | 65.784 | 65.784 | 0.0 | 98.38 Neigh | 0.72755 | 0.72755 | 0.72755 | 0.0 | 1.09 Comm | 0.20954 | 0.20954 | 0.20954 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1293 | 0.1293 | 0.1293 | 0.0 | 0.19 Other | | 0.01559 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12649 ave 12649 max 12649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66274e+06 ave 1.66274e+06 max 1.66274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1662740 Ave neighs/atom = 831.37 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895077655138, Press = 0.221203560991523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -2044.7487 -2044.7487 -2127.3415 -2127.3415 319.64281 319.64281 84570.631 84570.631 -36.151572 -36.151572 76000 -2050.3933 -2050.3933 -2131.206 -2131.206 312.75344 312.75344 84619.241 84619.241 -146.53891 -146.53891 Loop time of 61.1808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.412 ns/day, 16.995 hours/ns, 16.345 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.996 | 59.996 | 59.996 | 0.0 | 98.06 Neigh | 0.90626 | 0.90626 | 0.90626 | 0.0 | 1.48 Comm | 0.13445 | 0.13445 | 0.13445 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11002 | 0.11002 | 0.11002 | 0.0 | 0.18 Other | | 0.03355 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12721 ave 12721 max 12721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6607e+06 ave 1.6607e+06 max 1.6607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660704 Ave neighs/atom = 830.352 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.925065750056, Press = 0.0744492461209358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -2050.3933 -2050.3933 -2131.206 -2131.206 312.75344 312.75344 84619.241 84619.241 -146.53891 -146.53891 77000 -2052.2098 -2052.2098 -2131.4084 -2131.4084 306.50692 306.50692 84597.173 84597.173 -161.95462 -161.95462 Loop time of 58.8892 on 1 procs for 1000 steps with 2000 atoms Performance: 1.467 ns/day, 16.358 hours/ns, 16.981 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.956 | 57.956 | 57.956 | 0.0 | 98.42 Neigh | 0.71318 | 0.71318 | 0.71318 | 0.0 | 1.21 Comm | 0.07432 | 0.07432 | 0.07432 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10983 | 0.10983 | 0.10983 | 0.0 | 0.19 Other | | 0.03579 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12713 ave 12713 max 12713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66163e+06 ave 1.66163e+06 max 1.66163e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1661626 Ave neighs/atom = 830.813 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.927253447432, Press = -0.0353073306756638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -2052.2098 -2052.2098 -2131.4084 -2131.4084 306.50692 306.50692 84597.173 84597.173 -161.95462 -161.95462 78000 -2053.7532 -2053.7532 -2135.6261 -2135.6261 316.85632 316.85632 84399.317 84399.317 -71.007658 -71.007658 Loop time of 53.5376 on 1 procs for 1000 steps with 2000 atoms Performance: 1.614 ns/day, 14.872 hours/ns, 18.678 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.6 | 52.6 | 52.6 | 0.0 | 98.25 Neigh | 0.67848 | 0.67848 | 0.67848 | 0.0 | 1.27 Comm | 0.093461 | 0.093461 | 0.093461 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12996 | 0.12996 | 0.12996 | 0.0 | 0.24 Other | | 0.03561 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12727 ave 12727 max 12727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66623e+06 ave 1.66623e+06 max 1.66623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666226 Ave neighs/atom = 833.113 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916455399002, Press = -0.148618965110126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -2053.7532 -2053.7532 -2135.6261 -2135.6261 316.85632 316.85632 84399.317 84399.317 -71.007658 -71.007658 79000 -2047.4944 -2047.4944 -2129.9184 -2129.9184 318.98962 318.98962 84679.677 84679.677 -132.54131 -132.54131 Loop time of 50.2367 on 1 procs for 1000 steps with 2000 atoms Performance: 1.720 ns/day, 13.955 hours/ns, 19.906 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.506 | 49.506 | 49.506 | 0.0 | 98.54 Neigh | 0.53067 | 0.53067 | 0.53067 | 0.0 | 1.06 Comm | 0.073892 | 0.073892 | 0.073892 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11082 | 0.11082 | 0.11082 | 0.0 | 0.22 Other | | 0.01562 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12687 ave 12687 max 12687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.65684e+06 ave 1.65684e+06 max 1.65684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656838 Ave neighs/atom = 828.419 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905398815378, Press = -0.240647937898618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -2047.4944 -2047.4944 -2129.9184 -2129.9184 318.98962 318.98962 84679.677 84679.677 -132.54131 -132.54131 80000 -2050.4475 -2050.4475 -2133.2271 -2133.2271 320.36561 320.36561 84441.188 84441.188 -48.318059 -48.318059 Loop time of 51.4515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.679 ns/day, 14.292 hours/ns, 19.436 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.653 | 50.653 | 50.653 | 0.0 | 98.45 Neigh | 0.55719 | 0.55719 | 0.55719 | 0.0 | 1.08 Comm | 0.094738 | 0.094738 | 0.094738 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13059 | 0.13059 | 0.13059 | 0.0 | 0.25 Other | | 0.01558 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12689 ave 12689 max 12689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66073e+06 ave 1.66073e+06 max 1.66073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660730 Ave neighs/atom = 830.365 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.937470561395, Press = -0.323574718585611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -2050.4475 -2050.4475 -2133.2271 -2133.2271 320.36561 320.36561 84441.188 84441.188 -48.318059 -48.318059 81000 -2054.1137 -2054.1137 -2131.6533 -2131.6533 300.0861 300.0861 84267.5 84267.5 22.756007 22.756007 Loop time of 49.1038 on 1 procs for 1000 steps with 2000 atoms Performance: 1.760 ns/day, 13.640 hours/ns, 20.365 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.26 | 48.26 | 48.26 | 0.0 | 98.28 Neigh | 0.60281 | 0.60281 | 0.60281 | 0.0 | 1.23 Comm | 0.13516 | 0.13516 | 0.13516 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.089873 | 0.089873 | 0.089873 | 0.0 | 0.18 Other | | 0.01564 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12699 ave 12699 max 12699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66312e+06 ave 1.66312e+06 max 1.66312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663116 Ave neighs/atom = 831.558 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.918558363002, Press = -0.407186015355783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -2054.1137 -2054.1137 -2131.6533 -2131.6533 300.0861 300.0861 84267.5 84267.5 22.756007 22.756007 82000 -2049.1912 -2049.1912 -2130.2576 -2130.2576 313.73519 313.73519 84194.629 84194.629 153.35215 153.35215 Loop time of 79.7 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.139 hours/ns, 12.547 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.297 | 78.297 | 78.297 | 0.0 | 98.24 Neigh | 1.0846 | 1.0846 | 1.0846 | 0.0 | 1.36 Comm | 0.11557 | 0.11557 | 0.11557 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17913 | 0.17913 | 0.17913 | 0.0 | 0.22 Other | | 0.02339 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12743 ave 12743 max 12743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66025e+06 ave 1.66025e+06 max 1.66025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660252 Ave neighs/atom = 830.126 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.918933727705, Press = -0.470578165807356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -2049.1912 -2049.1912 -2130.2576 -2130.2576 313.73519 313.73519 84194.629 84194.629 153.35215 153.35215 83000 -2048.3981 -2048.3981 -2132.4595 -2132.4595 325.32606 325.32606 84217.737 84217.737 133.1626 133.1626 Loop time of 82.6816 on 1 procs for 1000 steps with 2000 atoms Performance: 1.045 ns/day, 22.967 hours/ns, 12.095 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.163 | 81.163 | 81.163 | 0.0 | 98.16 Neigh | 1.1568 | 1.1568 | 1.1568 | 0.0 | 1.40 Comm | 0.13593 | 0.13593 | 0.13593 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18968 | 0.18968 | 0.18968 | 0.0 | 0.23 Other | | 0.03569 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12711 ave 12711 max 12711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6665e+06 ave 1.6665e+06 max 1.6665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666496 Ave neighs/atom = 833.248 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.928182996947, Press = -0.334035726774726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -2048.3981 -2048.3981 -2132.4595 -2132.4595 325.32606 325.32606 84217.737 84217.737 133.1626 133.1626 84000 -2053.9723 -2053.9723 -2133.6581 -2133.6581 308.39229 308.39229 84086.854 84086.854 138.91596 138.91596 Loop time of 73.8489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.170 ns/day, 20.514 hours/ns, 13.541 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.504 | 72.504 | 72.504 | 0.0 | 98.18 Neigh | 0.95464 | 0.95464 | 0.95464 | 0.0 | 1.29 Comm | 0.1354 | 0.1354 | 0.1354 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19887 | 0.19887 | 0.19887 | 0.0 | 0.27 Other | | 0.05572 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12731 ave 12731 max 12731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67019e+06 ave 1.67019e+06 max 1.67019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670190 Ave neighs/atom = 835.095 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896277541953, Press = -0.1155112277467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -2053.9723 -2053.9723 -2133.6581 -2133.6581 308.39229 308.39229 84086.854 84086.854 138.91596 138.91596 85000 -2052.1488 -2052.1488 -2131.052 -2131.052 305.36368 305.36368 84030.37 84030.37 218.28113 218.28113 Loop time of 77.1405 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.428 hours/ns, 12.963 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.921 | 75.921 | 75.921 | 0.0 | 98.42 Neigh | 0.91816 | 0.91816 | 0.91816 | 0.0 | 1.19 Comm | 0.11523 | 0.11523 | 0.11523 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.20 Other | | 0.03574 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12737 ave 12737 max 12737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66815e+06 ave 1.66815e+06 max 1.66815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668146 Ave neighs/atom = 834.073 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.891742822638, Press = -0.228936724312533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -2052.1488 -2052.1488 -2131.052 -2131.052 305.36368 305.36368 84030.37 84030.37 218.28113 218.28113 86000 -2047.9995 -2047.9995 -2130.6773 -2130.6773 319.97162 319.97162 84148.163 84148.163 190.23671 190.23671 Loop time of 74.1469 on 1 procs for 1000 steps with 2000 atoms Performance: 1.165 ns/day, 20.596 hours/ns, 13.487 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.115 | 73.115 | 73.115 | 0.0 | 98.61 Neigh | 0.82777 | 0.82777 | 0.82777 | 0.0 | 1.12 Comm | 0.075243 | 0.075243 | 0.075243 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.15 Other | | 0.0155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12725 ave 12725 max 12725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66955e+06 ave 1.66955e+06 max 1.66955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669548 Ave neighs/atom = 834.774 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902351149924, Press = -0.153525629384857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -2047.9995 -2047.9995 -2130.6773 -2130.6773 319.97162 319.97162 84148.163 84148.163 190.23671 190.23671 87000 -2052.0091 -2052.0091 -2132.2182 -2132.2182 310.41748 310.41748 83859.496 83859.496 330.61594 330.61594 Loop time of 66.7254 on 1 procs for 1000 steps with 2000 atoms Performance: 1.295 ns/day, 18.535 hours/ns, 14.987 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.519 | 65.519 | 65.519 | 0.0 | 98.19 Neigh | 0.94657 | 0.94657 | 0.94657 | 0.0 | 1.42 Comm | 0.11439 | 0.11439 | 0.11439 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12949 | 0.12949 | 0.12949 | 0.0 | 0.19 Other | | 0.01566 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12767 ave 12767 max 12767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67337e+06 ave 1.67337e+06 max 1.67337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1673372 Ave neighs/atom = 836.686 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.927150905525, Press = -0.158786528613594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -2052.0091 -2052.0091 -2132.2182 -2132.2182 310.41748 310.41748 83859.496 83859.496 330.61594 330.61594 88000 -2048.4942 -2048.4942 -2132.1137 -2132.1137 323.6162 323.6162 83979.417 83979.417 297.35449 297.35449 Loop time of 55.454 on 1 procs for 1000 steps with 2000 atoms Performance: 1.558 ns/day, 15.404 hours/ns, 18.033 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.462 | 54.462 | 54.462 | 0.0 | 98.21 Neigh | 0.69075 | 0.69075 | 0.69075 | 0.0 | 1.25 Comm | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13144 | 0.13144 | 0.13144 | 0.0 | 0.24 Other | | 0.01556 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12715 ave 12715 max 12715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66869e+06 ave 1.66869e+06 max 1.66869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668690 Ave neighs/atom = 834.345 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941385129769, Press = -0.13483822402132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -2048.4942 -2048.4942 -2132.1137 -2132.1137 323.6162 323.6162 83979.417 83979.417 297.35449 297.35449 89000 -2050.3783 -2050.3783 -2131.2567 -2131.2567 313.00814 313.00814 83804.7 83804.7 390.7792 390.7792 Loop time of 86.6694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.997 ns/day, 24.075 hours/ns, 11.538 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.241 | 85.241 | 85.241 | 0.0 | 98.35 Neigh | 1.0582 | 1.0582 | 1.0582 | 0.0 | 1.22 Comm | 0.16538 | 0.16538 | 0.16538 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18684 | 0.18684 | 0.18684 | 0.0 | 0.22 Other | | 0.01817 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67621e+06 ave 1.67621e+06 max 1.67621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1676210 Ave neighs/atom = 838.105 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.94939200786, Press = -0.117799654172892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -2050.3783 -2050.3783 -2131.2567 -2131.2567 313.00814 313.00814 83804.7 83804.7 390.7792 390.7792 90000 -2051.8473 -2051.8473 -2131.3513 -2131.3513 307.68883 307.68883 84028.755 84028.755 209.46682 209.46682 Loop time of 79.9774 on 1 procs for 1000 steps with 2000 atoms Performance: 1.080 ns/day, 22.216 hours/ns, 12.504 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.671 | 78.671 | 78.671 | 0.0 | 98.37 Neigh | 0.99136 | 0.99136 | 0.99136 | 0.0 | 1.24 Comm | 0.1356 | 0.1356 | 0.1356 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12638 | 0.12638 | 0.12638 | 0.0 | 0.16 Other | | 0.05335 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67271e+06 ave 1.67271e+06 max 1.67271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672712 Ave neighs/atom = 836.356 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929013978838, Press = 0.00195458635937932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -2051.8473 -2051.8473 -2131.3513 -2131.3513 307.68883 307.68883 84028.755 84028.755 209.46682 209.46682 91000 -2050.0329 -2050.0329 -2131.18 -2131.18 314.04734 314.04734 84232.113 84232.113 99.916352 99.916352 Loop time of 69.1411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.206 hours/ns, 14.463 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.001 | 68.001 | 68.001 | 0.0 | 98.35 Neigh | 0.82954 | 0.82954 | 0.82954 | 0.0 | 1.20 Comm | 0.11955 | 0.11955 | 0.11955 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17531 | 0.17531 | 0.17531 | 0.0 | 0.25 Other | | 0.0155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12759 ave 12759 max 12759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66923e+06 ave 1.66923e+06 max 1.66923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669230 Ave neighs/atom = 834.615 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.933900939998, Press = -0.0353212278548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -2050.0329 -2050.0329 -2131.18 -2131.18 314.04734 314.04734 84232.113 84232.113 99.916352 99.916352 92000 -2049.0211 -2049.0211 -2130.8857 -2130.8857 316.82432 316.82432 84432.934 84432.934 3.2761014 3.2761014 Loop time of 61.6853 on 1 procs for 1000 steps with 2000 atoms Performance: 1.401 ns/day, 17.135 hours/ns, 16.211 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.684 | 60.684 | 60.684 | 0.0 | 98.38 Neigh | 0.70287 | 0.70287 | 0.70287 | 0.0 | 1.14 Comm | 0.11507 | 0.11507 | 0.11507 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1676 | 0.1676 | 0.1676 | 0.0 | 0.27 Other | | 0.01563 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12679 ave 12679 max 12679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66277e+06 ave 1.66277e+06 max 1.66277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1662772 Ave neighs/atom = 831.386 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.937721980648, Press = -0.0934272236322017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -2049.0211 -2049.0211 -2130.8857 -2130.8857 316.82432 316.82432 84432.934 84432.934 3.2761014 3.2761014 93000 -2043.9933 -2043.9933 -2127.4624 -2127.4624 323.03416 323.03416 84436.843 84436.843 69.033675 69.033675 Loop time of 73.1798 on 1 procs for 1000 steps with 2000 atoms Performance: 1.181 ns/day, 20.328 hours/ns, 13.665 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.828 | 71.828 | 71.828 | 0.0 | 98.15 Neigh | 0.98841 | 0.98841 | 0.98841 | 0.0 | 1.35 Comm | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16999 | 0.16999 | 0.16999 | 0.0 | 0.23 Other | | 0.03561 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12715 ave 12715 max 12715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66399e+06 ave 1.66399e+06 max 1.66399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663992 Ave neighs/atom = 831.996 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 84389.3838297942 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0